(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C12H9Cl2NO3 — CID 95985308

IUPAC(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1cc(Cl)ccc1Cl)C2
InChIInChI=1S/C12H9Cl2NO3/c13-6-1-2-9(14)8(3-6)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1
InChIKeyJUEXMVJAINCWEW-GMSGAONNSA-N
MW286.11 g/mol
LogP2.13
Rot. Bonds1

About (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 95985308) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID95985308
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1O[C@@H]2C[C@H]1N(C(=O)c1cc(Cl)ccc1Cl)C2
InChIInChI=1S/C12H9Cl2NO3/c13-6-1-2-9(14)8(3-6)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1
InChIKeyJUEXMVJAINCWEW-GMSGAONNSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211706
(1R,4R)-5-(2-chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985310
(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(1R,4R)-5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985316
(1R,4R)-5-(2-oxochromene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985334
(1S,4R)-5-(4-methylthiophene-2-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 98211844
5-(thiophene-3-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790495
(1S,4S)-5-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985279
(1S,4S)-5-(2,2-dimethylpropanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 70666126
(1S,4S)-5-[(E)-3-(furan-2-yl)prop-2-enoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985273
4-(2,5-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061958

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 95985308) is (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is O=C1O[C@@H]2C[C@H]1N(C(=O)c1cc(Cl)ccc1Cl)C2.
What is the InChIKey of (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is JUEXMVJAINCWEW-GMSGAONNSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c13-6-1-2-9(14)8(3-6)11(16)15-5-7-4-10(15)12(17)18-7/h1-3,7,10H,4-5H2/t7-,10-/m1/s1.
What are the key properties of (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 286.11 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 95985308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).